vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 11:11:59 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.226 0.525 0.347- 31 1.10 32 1.10 8 1.83 7 1.84 2 0.281 0.394 0.301- 34 1.10 35 1.10 36 1.11 7 1.86 3 0.151 0.453 0.249- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.664 0.650 0.465- 52 1.10 53 1.12 13 1.96 12 2.04 5 0.583 0.576 0.553- 55 1.11 57 1.14 56 1.15 12 1.87 6 0.586 0.773 0.463- 59 1.09 58 1.10 60 1.10 13 1.96 7 0.278 0.487 0.306- 17 1.66 18 1.69 1 1.84 2 1.86 8 0.181 0.534 0.267- 20 1.66 19 1.67 1 1.83 3 1.87 9 0.363 0.531 0.382- 43 1.44 18 1.65 42 1.71 25 1.76 10 0.438 0.462 0.320- 44 1.52 45 1.67 27 1.81 25 1.82 11 0.383 0.412 0.503- 46 1.44 47 1.46 26 1.73 25 1.83 12 0.616 0.579 0.447- 21 1.67 22 1.70 5 1.87 4 2.04 13 0.641 0.734 0.417- 23 1.67 24 1.67 6 1.96 4 1.96 14 0.629 0.422 0.413- 64 1.46 63 1.49 22 1.65 28 1.77 15 0.558 0.325 0.345- 66 1.49 65 1.50 30 1.74 28 1.81 16 0.555 0.368 0.540- 67 1.49 68 1.51 29 1.73 28 1.76 17 0.294 0.516 0.208- 33 0.99 7 1.66 18 0.309 0.517 0.391- 9 1.65 7 1.69 19 0.207 0.561 0.175- 40 0.98 8 1.67 20 0.146 0.594 0.296- 41 0.98 8 1.66 21 0.580 0.596 0.365- 54 1.06 12 1.67 22 0.638 0.501 0.440- 14 1.65 12 1.70 23 0.630 0.721 0.309- 61 0.97 13 1.67 24 0.678 0.795 0.424- 62 0.96 13 1.67 25 0.392 0.455 0.397- 9 1.76 10 1.82 11 1.83 26 0.359 0.456 0.590- 48 1.01 49 1.02 11 1.73 27 0.427 0.539 0.261- 50 1.07 10 1.81 28 0.578 0.378 0.433- 16 1.76 14 1.77 15 1.81 29 0.592 0.385 0.626- 69 1.00 70 1.04 16 1.73 30 0.591 0.261 0.304- 71 1.02 72 1.02 15 1.74 31 0.217 0.496 0.407- 1 1.10 32 0.237 0.574 0.370- 1 1.10 33 0.270 0.541 0.176- 17 0.99 34 0.276 0.371 0.367- 2 1.10 35 0.313 0.375 0.275- 2 1.10 36 0.255 0.376 0.256- 2 1.11 37 0.124 0.459 0.199- 3 1.10 38 0.136 0.436 0.312- 3 1.10 39 0.173 0.413 0.227- 3 1.10 40 0.188 0.583 0.130- 19 0.98 41 0.118 0.579 0.324- 20 0.98 42 0.369 0.556 0.274- 9 1.71 43 0.376 0.586 0.439- 9 1.44 44 0.480 0.469 0.376- 10 1.52 45 0.440 0.393 0.257- 10 1.67 46 0.353 0.358 0.486- 11 1.44 47 0.425 0.388 0.542- 11 1.46 48 0.328 0.474 0.587- 26 1.01 49 0.375 0.486 0.635- 26 1.02 50 0.441 0.580 0.296- 27 1.07 51 0.366 0.616 0.278- 52 0.660 0.656 0.538- 4 1.10 53 0.701 0.659 0.473- 4 1.12 54 0.589 0.623 0.307- 21 1.06 55 0.596 0.617 0.597- 5 1.11 56 0.581 0.532 0.602- 5 1.15 57 0.547 0.576 0.528- 5 1.14 58 0.583 0.824 0.433- 6 1.10 59 0.585 0.782 0.535- 6 1.09 60 0.553 0.750 0.446- 6 1.10 61 0.631 0.756 0.264- 23 0.97 62 0.680 0.817 0.480- 24 0.96 63 0.634 0.415 0.315- 14 1.49 64 0.665 0.393 0.465- 14 1.46 65 0.516 0.291 0.376- 15 1.50 66 0.549 0.367 0.264- 15 1.49 67 0.519 0.418 0.562- 16 1.49 68 0.536 0.299 0.549- 16 1.51 69 0.595 0.433 0.644- 29 1.00 70 0.621 0.359 0.642- 29 1.04 71 0.616 0.272 0.259- 30 1.02 72 0.600 0.221 0.342- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.225869600 0.524511890 0.347337920 0.281007060 0.393683560 0.301063440 0.150861320 0.452981980 0.249226680 0.664177030 0.649719430 0.465406430 0.583380200 0.575974840 0.552574290 0.585717630 0.773497850 0.462762680 0.277918490 0.486676060 0.306047300 0.180592370 0.533813370 0.266867510 0.363108350 0.531050100 0.382179220 0.438237810 0.462119980 0.319931080 0.383154540 0.411915490 0.503254640 0.616070680 0.579185500 0.446722430 0.640713280 0.733702750 0.416637690 0.628597240 0.422467010 0.413453200 0.557774450 0.325289080 0.344644940 0.554912270 0.368316080 0.540242980 0.293812520 0.515726060 0.207629820 0.309249370 0.516828480 0.390623390 0.206526820 0.561255770 0.175133050 0.145569100 0.593855340 0.296233610 0.579835270 0.595684340 0.365085710 0.638275790 0.501156030 0.439768130 0.629536990 0.721417050 0.308978460 0.678026520 0.795431340 0.423589870 0.391580890 0.454790110 0.396966660 0.359037730 0.455973800 0.589745140 0.427438000 0.539071910 0.260671120 0.578479970 0.378215520 0.433441260 0.591974300 0.385211010 0.625762330 0.591314900 0.261496950 0.303901480 0.216921560 0.495703840 0.407076780 0.237472050 0.573722250 0.370431230 0.270369250 0.540997640 0.176286010 0.275796650 0.370612790 0.366941940 0.312989780 0.375238940 0.274520750 0.254581510 0.375729520 0.255585750 0.124341030 0.459081370 0.199355570 0.135535660 0.436349030 0.312164470 0.173180340 0.412713390 0.226579420 0.187765900 0.582935290 0.130496750 0.117863800 0.578911310 0.323826590 0.369404880 0.555666610 0.273998800 0.375700430 0.585872950 0.439375070 0.480206340 0.469050410 0.376158620 0.440078040 0.393160640 0.257426590 0.352670450 0.357647710 0.486480720 0.425065640 0.387737100 0.541515050 0.327712930 0.473826490 0.586831520 0.375052660 0.485511260 0.635085830 0.441376780 0.580290080 0.295935580 0.365693890 0.615916520 0.277670800 0.659613600 0.655908600 0.538020250 0.700821000 0.658865520 0.473162110 0.589219620 0.622540240 0.306995250 0.595532250 0.616573620 0.597083150 0.580868540 0.532066720 0.601772830 0.547446520 0.576401650 0.527864530 0.582769660 0.823684030 0.432796840 0.584567580 0.782347070 0.534752720 0.553364720 0.750277200 0.446173230 0.631245380 0.756157600 0.263661810 0.679906100 0.817432190 0.479981950 0.633673870 0.414734930 0.315273320 0.664641580 0.392628620 0.465382230 0.516062110 0.291282450 0.375942620 0.548575440 0.367001100 0.264014980 0.519399960 0.417964680 0.561610210 0.536188770 0.298699010 0.549065260 0.594676880 0.433253300 0.643555570 0.620531620 0.358664390 0.642423920 0.615660460 0.271725270 0.258921810 0.600382130 0.221401180 0.341727010 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.22586960 0.52451189 0.34733792 0.28100706 0.39368356 0.30106344 0.15086132 0.45298198 0.24922668 0.66417703 0.64971943 0.46540643 0.58338020 0.57597484 0.55257429 0.58571763 0.77349785 0.46276268 0.27791849 0.48667606 0.30604730 0.18059237 0.53381337 0.26686751 0.36310835 0.53105010 0.38217922 0.43823781 0.46211998 0.31993108 0.38315454 0.41191549 0.50325464 0.61607068 0.57918550 0.44672243 0.64071328 0.73370275 0.41663769 0.62859724 0.42246701 0.41345320 0.55777445 0.32528908 0.34464494 0.55491227 0.36831608 0.54024298 0.29381252 0.51572606 0.20762982 0.30924937 0.51682848 0.39062339 0.20652682 0.56125577 0.17513305 0.14556910 0.59385534 0.29623361 0.57983527 0.59568434 0.36508571 0.63827579 0.50115603 0.43976813 0.62953699 0.72141705 0.30897846 0.67802652 0.79543134 0.42358987 0.39158089 0.45479011 0.39696666 0.35903773 0.45597380 0.58974514 0.42743800 0.53907191 0.26067112 0.57847997 0.37821552 0.43344126 0.59197430 0.38521101 0.62576233 0.59131490 0.26149695 0.30390148 0.21692156 0.49570384 0.40707678 0.23747205 0.57372225 0.37043123 0.27036925 0.54099764 0.17628601 0.27579665 0.37061279 0.36694194 0.31298978 0.37523894 0.27452075 0.25458151 0.37572952 0.25558575 0.12434103 0.45908137 0.19935557 0.13553566 0.43634903 0.31216447 0.17318034 0.41271339 0.22657942 0.18776590 0.58293529 0.13049675 0.11786380 0.57891131 0.32382659 0.36940488 0.55566661 0.27399880 0.37570043 0.58587295 0.43937507 0.48020634 0.46905041 0.37615862 0.44007804 0.39316064 0.25742659 0.35267045 0.35764771 0.48648072 0.42506564 0.38773710 0.54151505 0.32771293 0.47382649 0.58683152 0.37505266 0.48551126 0.63508583 0.44137678 0.58029008 0.29593558 0.36569389 0.61591652 0.27767080 0.65961360 0.65590860 0.53802025 0.70082100 0.65886552 0.47316211 0.58921962 0.62254024 0.30699525 0.59553225 0.61657362 0.59708315 0.58086854 0.53206672 0.60177283 0.54744652 0.57640165 0.52786453 0.58276966 0.82368403 0.43279684 0.58456758 0.78234707 0.53475272 0.55336472 0.75027720 0.44617323 0.63124538 0.75615760 0.26366181 0.67990610 0.81743219 0.47998195 0.63367387 0.41473493 0.31527332 0.66464158 0.39262862 0.46538223 0.51606211 0.29128245 0.37594262 0.54857544 0.36700110 0.26401498 0.51939996 0.41796468 0.56161021 0.53618877 0.29869901 0.54906526 0.59467688 0.43325330 0.64355557 0.62053162 0.35866439 0.64242392 0.61566046 0.27172527 0.25892181 0.60038213 0.22140118 0.34172701 position of ions in cartesian coordinates (Angst): 6.77608800 10.49023780 5.21006880 8.43021180 7.87367120 4.51595160 4.52583960 9.05963960 3.73840020 19.92531090 12.99438860 6.98109645 17.50140600 11.51949680 8.28861435 17.57152890 15.46995700 6.94144020 8.33755470 9.73352120 4.59070950 5.41777110 10.67626740 4.00301265 10.89325050 10.62100200 5.73268830 13.14713430 9.24239960 4.79896620 11.49463620 8.23830980 7.54881960 18.48212040 11.58371000 6.70083645 19.22139840 14.67405500 6.24956535 18.85791720 8.44934020 6.20179800 16.73323350 6.50578160 5.16967410 16.64736810 7.36632160 8.10364470 8.81437560 10.31452120 3.11444730 9.27748110 10.33656960 5.85935085 6.19580460 11.22511540 2.62699575 4.36707300 11.87710680 4.44350415 17.39505810 11.91368680 5.47628565 19.14827370 10.02312060 6.59652195 18.88610970 14.42834100 4.63467690 20.34079560 15.90862680 6.35384805 11.74742670 9.09580220 5.95449990 10.77113190 9.11947600 8.84617710 12.82314000 10.78143820 3.91006680 17.35439910 7.56431040 6.50161890 17.75922900 7.70422020 9.38643495 17.73944700 5.22993900 4.55852220 6.50764680 9.91407680 6.10615170 7.12416150 11.47444500 5.55646845 8.11107750 10.81995280 2.64429015 8.27389950 7.41225580 5.50412910 9.38969340 7.50477880 4.11781125 7.63744530 7.51459040 3.83378625 3.73023090 9.18162740 2.99033355 4.06606980 8.72698060 4.68246705 5.19541020 8.25426780 3.39869130 5.63297700 11.65870580 1.95745125 3.53591400 11.57822620 4.85739885 11.08214640 11.11333220 4.10998200 11.27101290 11.71745900 6.59062605 14.40619020 9.38100820 5.64237930 13.20234120 7.86321280 3.86139885 10.58011350 7.15295420 7.29721080 12.75196920 7.75474200 8.12272575 9.83138790 9.47652980 8.80247280 11.25157980 9.71022520 9.52628745 13.24130340 11.60580160 4.43903370 10.97081670 12.31833040 4.16506200 19.78840800 13.11817200 8.07030375 21.02463000 13.17731040 7.09743165 17.67658860 12.45080480 4.60492875 17.86596750 12.33147240 8.95624725 17.42605620 10.64133440 9.02659245 16.42339560 11.52803300 7.91796795 17.48308980 16.47368060 6.49195260 17.53702740 15.64694140 8.02129080 16.60094160 15.00554400 6.69259845 18.93736140 15.12315200 3.95492715 20.39718300 16.34864380 7.19972925 19.01021610 8.29469860 4.72909980 19.93924740 7.85257240 6.98073345 15.48186330 5.82564900 5.63913930 16.45726320 7.34002200 3.96022470 15.58199880 8.35929360 8.42415315 16.08566310 5.97398020 8.23597890 17.84030640 8.66506600 9.65333355 18.61594860 7.17328780 9.63635880 18.46981380 5.43450540 3.88382715 18.01146390 4.42802360 5.12590515 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2388 Maximum index for augmentation-charges 1424 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1426499E+04 (-0.4402212E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -20393.24128202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.93669963 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05087576 eigenvalues EBANDS = -1086.29937668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1426.49909990 eV energy without entropy = 1426.54997566 energy(sigma->0) = 1426.51605849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1199920E+04 (-0.1126152E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -20393.24128202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.93669963 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04918452 eigenvalues EBANDS = -2286.31979722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 226.57873964 eV energy without entropy = 226.52955512 energy(sigma->0) = 226.56234480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5851954E+03 (-0.5806051E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -20393.24128202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.93669963 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2871.47756293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.61661478 eV energy without entropy = -358.62821059 energy(sigma->0) = -358.62048005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6570990E+02 (-0.6533447E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -20393.24128202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.93669963 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2937.18746116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.32651300 eV energy without entropy = -424.33810882 energy(sigma->0) = -424.33037828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1482179E+01 (-0.1478647E+01) number of electron 184.0000119 magnetization augmentation part 8.1897411 magnetization Broyden mixing: rms(total) = 0.41677E+01 rms(broyden)= 0.41652E+01 rms(prec ) = 0.43316E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -20393.24128202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.93669963 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2938.66964013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.80869197 eV energy without entropy = -425.82028778 energy(sigma->0) = -425.81255724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4455984E+02 (-0.1595086E+02) number of electron 184.0000101 magnetization augmentation part 6.1409918 magnetization Broyden mixing: rms(total) = 0.20688E+01 rms(broyden)= 0.20676E+01 rms(prec ) = 0.21083E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0657 1.0657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -20814.33859170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.80804810 PAW double counting = 9841.88276656 -9696.11306832 entropy T*S EENTRO = 0.01164498 eigenvalues EBANDS = -2493.04534140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.24885364 eV energy without entropy = -381.26049862 energy(sigma->0) = -381.25273530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3086572E+01 (-0.1757077E+01) number of electron 184.0000103 magnetization augmentation part 6.0105419 magnetization Broyden mixing: rms(total) = 0.10630E+01 rms(broyden)= 0.10627E+01 rms(prec ) = 0.10925E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 1.0621 1.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -20923.29658174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.20413031 PAW double counting = 13948.79271971 -13803.40491184 entropy T*S EENTRO = 0.01385879 eigenvalues EBANDS = -2387.01718515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.16228177 eV energy without entropy = -378.17614056 energy(sigma->0) = -378.16690136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1526769E+01 (-0.4596597E+00) number of electron 184.0000103 magnetization augmentation part 5.9841475 magnetization Broyden mixing: rms(total) = 0.53069E+00 rms(broyden)= 0.53035E+00 rms(prec ) = 0.55154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3017 1.9262 1.2170 0.7619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21005.16406423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.61589341 PAW double counting = 16172.09323662 -16026.96676256 entropy T*S EENTRO = 0.01160883 eigenvalues EBANDS = -2307.77111296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.63551275 eV energy without entropy = -376.64712158 energy(sigma->0) = -376.63938236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5860788E+00 (-0.1858800E+00) number of electron 184.0000102 magnetization augmentation part 6.0387497 magnetization Broyden mixing: rms(total) = 0.15480E+00 rms(broyden)= 0.15441E+00 rms(prec ) = 0.17498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 2.2937 1.0931 1.0931 0.6800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21065.57977472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.64736230 PAW double counting = 17471.11386983 -17326.10580412 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -2249.68237126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.04943396 eV energy without entropy = -376.06102983 energy(sigma->0) = -376.05329925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1456434E+00 (-0.3080943E-01) number of electron 184.0000102 magnetization augmentation part 6.0039178 magnetization Broyden mixing: rms(total) = 0.79200E-01 rms(broyden)= 0.79158E-01 rms(prec ) = 0.95682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 2.1642 1.5874 1.0557 1.0557 0.6686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21104.18203996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.18758389 PAW double counting = 17883.67798567 -17738.73439198 entropy T*S EENTRO = 0.01159604 eigenvalues EBANDS = -2212.41021235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.90379054 eV energy without entropy = -375.91538659 energy(sigma->0) = -375.90765589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3561276E-01 (-0.4733852E-02) number of electron 184.0000102 magnetization augmentation part 5.9959539 magnetization Broyden mixing: rms(total) = 0.48907E-01 rms(broyden)= 0.48891E-01 rms(prec ) = 0.64013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4023 2.3034 2.3034 1.1005 1.1005 0.6825 0.9235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21124.46707044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.53824591 PAW double counting = 17828.08313384 -17683.07149209 entropy T*S EENTRO = 0.01159600 eigenvalues EBANDS = -2192.50827914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.86817778 eV energy without entropy = -375.87977378 energy(sigma->0) = -375.87204311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2386459E-01 (-0.1792861E-02) number of electron 184.0000102 magnetization augmentation part 5.9988573 magnetization Broyden mixing: rms(total) = 0.21836E-01 rms(broyden)= 0.21825E-01 rms(prec ) = 0.36440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4325 2.6048 2.6048 1.1026 1.1026 0.6882 0.9621 0.9621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21145.92333152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.89013386 PAW double counting = 17787.54351850 -17642.47766344 entropy T*S EENTRO = 0.01159593 eigenvalues EBANDS = -2171.43425466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.84431319 eV energy without entropy = -375.85590913 energy(sigma->0) = -375.84817850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3036643E-02 (-0.1215039E-02) number of electron 184.0000102 magnetization augmentation part 5.9964571 magnetization Broyden mixing: rms(total) = 0.15988E-01 rms(broyden)= 0.15981E-01 rms(prec ) = 0.25936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 2.7115 2.7115 1.2101 1.2101 0.6899 1.0499 1.0499 0.8847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21162.29947342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.12951789 PAW double counting = 17762.61102209 -17617.52149467 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -2155.31813254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.84127655 eV energy without entropy = -375.85287250 energy(sigma->0) = -375.84514187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1102989E-01 (-0.7138814E-03) number of electron 184.0000102 magnetization augmentation part 5.9956353 magnetization Broyden mixing: rms(total) = 0.10824E-01 rms(broyden)= 0.10820E-01 rms(prec ) = 0.17264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5374 3.4603 2.5604 2.0373 0.6891 1.0246 1.0246 1.0452 1.0452 0.9497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21175.15809923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.24184086 PAW double counting = 17741.66589496 -17596.56486998 entropy T*S EENTRO = 0.01159594 eigenvalues EBANDS = -2142.59435714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.85230644 eV energy without entropy = -375.86390239 energy(sigma->0) = -375.85617176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1157348E-01 (-0.4327542E-03) number of electron 184.0000102 magnetization augmentation part 5.9943140 magnetization Broyden mixing: rms(total) = 0.69470E-02 rms(broyden)= 0.69425E-02 rms(prec ) = 0.10237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6816 4.8400 2.6000 2.3820 0.6905 1.0870 1.0870 1.0914 0.9074 1.0654 1.0654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21187.08417475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.34848350 PAW double counting = 17736.38583095 -17591.27860594 entropy T*S EENTRO = 0.01159596 eigenvalues EBANDS = -2130.79269778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.86387992 eV energy without entropy = -375.87547587 energy(sigma->0) = -375.86774524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8482457E-02 (-0.3123457E-03) number of electron 184.0000102 magnetization augmentation part 5.9944043 magnetization Broyden mixing: rms(total) = 0.45818E-02 rms(broyden)= 0.45779E-02 rms(prec ) = 0.62254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7176 5.5636 2.6180 2.5189 1.3228 1.1890 1.1890 0.6902 0.9547 0.9547 0.9463 0.9463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21193.83034758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.38876809 PAW double counting = 17735.85879582 -17590.74780970 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -2124.09905310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.87236238 eV energy without entropy = -375.88395832 energy(sigma->0) = -375.87622769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9032051E-02 (-0.7877053E-04) number of electron 184.0000102 magnetization augmentation part 5.9949145 magnetization Broyden mixing: rms(total) = 0.36191E-02 rms(broyden)= 0.36177E-02 rms(prec ) = 0.45761E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7508 5.9337 2.8549 2.5146 1.4703 1.4703 1.0586 1.0586 0.6905 1.0417 1.0417 0.9216 0.9524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21195.98453423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.38332098 PAW double counting = 17743.38358470 -17598.27030645 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -2121.95074352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.88139443 eV energy without entropy = -375.89299038 energy(sigma->0) = -375.88525974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6129901E-02 (-0.3674335E-04) number of electron 184.0000102 magnetization augmentation part 5.9946486 magnetization Broyden mixing: rms(total) = 0.20934E-02 rms(broyden)= 0.20926E-02 rms(prec ) = 0.28094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7932 6.6799 3.0969 2.1587 2.1587 1.3221 1.3221 1.1024 1.1024 0.9886 0.9886 0.6904 0.8502 0.8502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21197.04639931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.38018313 PAW double counting = 17750.37987947 -17605.26675615 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -2120.89171557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.88752433 eV energy without entropy = -375.89912028 energy(sigma->0) = -375.89138964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3698248E-02 (-0.1952473E-04) number of electron 184.0000102 magnetization augmentation part 5.9943606 magnetization Broyden mixing: rms(total) = 0.18343E-02 rms(broyden)= 0.18338E-02 rms(prec ) = 0.22584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8426 7.1482 3.6281 2.3848 2.3848 1.1408 1.1408 1.1912 1.1912 1.0171 1.0171 0.6904 1.0818 0.8902 0.8902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21197.60237392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.37299140 PAW double counting = 17751.05082574 -17605.93714320 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -2120.33280669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89122257 eV energy without entropy = -375.90281852 energy(sigma->0) = -375.89508789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2637685E-02 (-0.1505737E-04) number of electron 184.0000102 magnetization augmentation part 5.9944568 magnetization Broyden mixing: rms(total) = 0.91457E-03 rms(broyden)= 0.91387E-03 rms(prec ) = 0.12150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8339 7.5282 3.7528 2.4223 2.4223 1.2180 1.2180 1.1523 1.1523 1.0211 1.0211 0.6904 1.1236 0.9515 0.9175 0.9175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21197.95663828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.36831843 PAW double counting = 17752.65534738 -17607.54181873 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -2119.97635315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89386026 eV energy without entropy = -375.90545621 energy(sigma->0) = -375.89772558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9535047E-03 (-0.3257972E-05) number of electron 184.0000102 magnetization augmentation part 5.9944525 magnetization Broyden mixing: rms(total) = 0.69028E-03 rms(broyden)= 0.68993E-03 rms(prec ) = 0.92026E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8909 7.6500 4.3170 2.6406 2.6406 1.7883 1.1502 1.1502 1.3570 0.9909 0.9909 0.6904 1.0503 1.0503 1.0041 0.8920 0.8920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21198.06285722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.36688441 PAW double counting = 17751.71300181 -17606.59958584 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -2119.86954101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89481376 eV energy without entropy = -375.90640971 energy(sigma->0) = -375.89867908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1217154E-02 (-0.6592202E-05) number of electron 184.0000102 magnetization augmentation part 5.9944104 magnetization Broyden mixing: rms(total) = 0.34604E-03 rms(broyden)= 0.34590E-03 rms(prec ) = 0.47077E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9219 8.1648 4.9516 2.6406 2.6406 2.1190 1.1857 1.1857 1.0845 1.0845 1.0063 1.0063 0.6904 1.1519 1.0203 0.9367 0.9017 0.9017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21198.14925664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.36508498 PAW double counting = 17750.31997477 -17605.20671065 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -2119.78240748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89603092 eV energy without entropy = -375.90762687 energy(sigma->0) = -375.89989623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2606187E-03 (-0.7707380E-06) number of electron 184.0000102 magnetization augmentation part 5.9943825 magnetization Broyden mixing: rms(total) = 0.22165E-03 rms(broyden)= 0.22155E-03 rms(prec ) = 0.31834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9470 8.3265 5.3850 2.9653 2.5570 2.1230 1.1803 1.1803 1.4057 1.2635 1.2635 0.6903 0.9809 0.9809 0.9864 0.9864 0.9999 0.8860 0.8860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21198.20645256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.36493830 PAW double counting = 17750.58466780 -17605.47156484 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -2119.72516433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89629154 eV energy without entropy = -375.90788749 energy(sigma->0) = -375.90015685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2086059E-03 (-0.7578415E-06) number of electron 184.0000102 magnetization augmentation part 5.9943960 magnetization Broyden mixing: rms(total) = 0.17021E-03 rms(broyden)= 0.17015E-03 rms(prec ) = 0.22119E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9293 8.4783 5.6626 2.9536 2.5279 2.0674 1.8465 1.1789 1.1789 1.0666 1.0666 0.6903 1.0047 1.0047 1.1051 1.1051 1.0869 0.8898 0.8898 0.8523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21198.23002337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.36477997 PAW double counting = 17750.30470547 -17605.19149303 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -2119.70175328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89650014 eV energy without entropy = -375.90809609 energy(sigma->0) = -375.90036546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5485806E-04 (-0.2290551E-06) number of electron 184.0000102 magnetization augmentation part 5.9943944 magnetization Broyden mixing: rms(total) = 0.12300E-03 rms(broyden)= 0.12297E-03 rms(prec ) = 0.16491E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9766 8.5417 5.9566 3.4367 2.4881 2.4881 1.8374 1.4349 1.4349 1.1935 1.1935 1.0005 1.0005 1.1313 1.1313 0.6903 0.9762 0.9762 0.9009 0.8595 0.8595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21198.24253998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.36481837 PAW double counting = 17750.39829541 -17605.28510078 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -2119.68931211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89655500 eV energy without entropy = -375.90815095 energy(sigma->0) = -375.90042032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7970489E-04 (-0.3785798E-06) number of electron 184.0000102 magnetization augmentation part 5.9943933 magnetization Broyden mixing: rms(total) = 0.10994E-03 rms(broyden)= 0.10989E-03 rms(prec ) = 0.12501E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9953 8.7601 6.2905 4.0453 2.6748 2.4755 2.0512 1.1854 1.1854 1.1859 1.1859 1.2879 1.2879 0.9979 0.9979 1.0742 1.0742 0.6903 0.8852 0.8852 0.8404 0.8404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21198.25898256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.36508591 PAW double counting = 17750.32615445 -17605.21294389 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -2119.67323270 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89663471 eV energy without entropy = -375.90823066 energy(sigma->0) = -375.90050002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1878123E-04 (-0.1451698E-06) number of electron 184.0000102 magnetization augmentation part 5.9943884 magnetization Broyden mixing: rms(total) = 0.10229E-03 rms(broyden)= 0.10227E-03 rms(prec ) = 0.11126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9641 8.7486 6.4447 4.1545 2.5764 2.5764 2.1090 1.2572 1.2572 1.1825 1.1825 1.2977 1.2977 0.9831 0.9831 1.0768 1.0768 0.9175 0.9175 0.8751 0.8751 0.6903 0.7312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21198.26378026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.36496522 PAW double counting = 17750.34583224 -17605.23260799 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -2119.66834679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89665349 eV energy without entropy = -375.90824944 energy(sigma->0) = -375.90051880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6306240E-05 (-0.5944150E-07) number of electron 184.0000102 magnetization augmentation part 5.9943884 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14838.30398255 -Hartree energ DENC = -21198.26482139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.36494952 PAW double counting = 17750.38109113 -17605.26785863 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -2119.66730452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89665979 eV energy without entropy = -375.90825574 energy(sigma->0) = -375.90052511 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.6018 2 -57.7140 3 -58.0860 4 -57.9562 5 -57.7845 6 -57.5944 7 -93.3852 8 -93.5272 9 -94.1635 10 -92.8523 11 -93.0330 12 -93.7941 13 -93.6058 14 -93.0390 15 -92.8938 16 -92.8354 17 -79.7680 18 -80.2509 19 -80.5991 20 -80.3775 21 -80.0660 22 -79.6426 23 -80.1973 24 -80.1435 25 -72.0306 26 -72.5200 27 -71.4202 28 -71.9687 29 -72.2449 30 -72.2647 31 -41.9263 32 -41.7689 33 -43.7216 34 -41.4421 35 -41.3773 36 -41.5134 37 -41.8966 38 -41.9463 39 -41.8843 40 -44.8368 41 -44.7449 42 -41.4783 43 -40.8070 44 -39.4172 45 -39.1957 46 -40.0908 47 -40.1752 48 -43.2669 49 -43.1337 50 -41.8708 51 -40.2433 52 -41.7370 53 -41.7476 54 -43.4140 55 -41.4734 56 -41.2309 57 -41.1667 58 -41.2999 59 -41.3457 60 -41.1839 61 -44.5591 62 -44.7857 63 -39.8090 64 -39.7197 65 -39.8648 66 -39.6981 67 -39.7160 68 -39.8420 69 -43.1464 70 -42.7553 71 -42.9631 72 -42.9456 E-fermi : -4.3260 XC(G=0): -1.0421 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1605 2.00000 2 -24.8159 2.00000 3 -24.6231 2.00000 4 -24.5145 2.00000 5 -24.3311 2.00000 6 -24.0513 2.00000 7 -23.9888 2.00000 8 -23.4785 2.00000 9 -20.6397 2.00000 10 -20.4182 2.00000 11 -20.2974 2.00000 12 -19.6157 2.00000 13 -19.3554 2.00000 14 -18.2046 2.00000 15 -17.4580 2.00000 16 -16.9495 2.00000 17 -16.9197 2.00000 18 -16.5316 2.00000 19 -16.4846 2.00000 20 -16.1886 2.00000 21 -13.7240 2.00000 22 -13.5371 2.00000 23 -13.3523 2.00000 24 -13.2523 2.00000 25 -12.9112 2.00000 26 -12.6770 2.00000 27 -12.6457 2.00000 28 -12.4720 2.00000 29 -12.4224 2.00000 30 -12.3533 2.00000 31 -11.8450 2.00000 32 -11.3950 2.00000 33 -11.3918 2.00000 34 -11.2982 2.00000 35 -11.2471 2.00000 36 -11.0577 2.00000 37 -10.5768 2.00000 38 -10.4156 2.00000 39 -10.2024 2.00000 40 -10.1335 2.00000 41 -10.0020 2.00000 42 -9.8704 2.00000 43 -9.8097 2.00000 44 -9.7212 2.00000 45 -9.6371 2.00000 46 -9.5054 2.00000 47 -9.4981 2.00000 48 -9.4710 2.00000 49 -9.3218 2.00000 50 -9.2884 2.00000 51 -9.1837 2.00000 52 -9.0501 2.00000 53 -8.9304 2.00000 54 -8.8950 2.00000 55 -8.7476 2.00000 56 -8.7371 2.00000 57 -8.6909 2.00000 58 -8.6182 2.00000 59 -8.5228 2.00000 60 -8.4883 2.00000 61 -8.4655 2.00000 62 -8.3895 2.00000 63 -8.2367 2.00000 64 -8.1659 2.00000 65 -8.1341 2.00000 66 -7.9813 2.00000 67 -7.9637 2.00000 68 -7.9461 2.00000 69 -7.8469 2.00000 70 -7.7071 2.00000 71 -7.6319 2.00000 72 -7.5673 2.00000 73 -7.4742 2.00000 74 -7.3550 2.00000 75 -7.2954 2.00000 76 -7.2162 2.00000 77 -7.1512 2.00000 78 -7.0376 2.00000 79 -6.9757 2.00000 80 -6.9388 2.00000 81 -6.8154 2.00000 82 -6.5869 2.00000 83 -6.2861 2.00000 84 -6.2307 2.00000 85 -5.9303 2.00000 86 -5.9180 2.00000 87 -5.8750 2.00000 88 -5.4854 2.00000 89 -5.3587 2.00000 90 -5.3172 2.00000 91 -5.1293 2.00000 92 -4.4943 2.00000 93 -2.6347 -0.00000 94 -0.8945 -0.00000 95 -0.7933 -0.00000 96 -0.4788 -0.00000 97 -0.3449 -0.00000 98 -0.1872 -0.00000 99 -0.1683 -0.00000 100 -0.1421 -0.00000 101 0.0133 -0.00000 102 0.0279 -0.00000 103 0.1222 -0.00000 104 0.2478 -0.00000 105 0.2719 -0.00000 106 0.2994 -0.00000 107 0.3302 -0.00000 108 0.3941 -0.00000 109 0.4280 -0.00000 110 0.4326 -0.00000 111 0.5297 -0.00000 112 0.5873 -0.00000 113 0.6065 -0.00000 114 0.6211 -0.00000 115 0.6807 -0.00000 116 0.7026 -0.00000 117 0.7093 -0.00000 118 0.7449 -0.00000 119 0.7789 -0.00000 120 0.8184 -0.00000 121 0.8387 -0.00000 122 0.8642 -0.00000 123 0.8897 -0.00000 124 0.9303 -0.00000 125 0.9441 -0.00000 126 0.9677 -0.00000 127 0.9870 -0.00000 128 1.0059 0.00000 129 1.0789 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.184 13.542 0.001 0.003 0.000 -0.002 -0.010 -0.001 13.542 18.006 0.001 0.004 0.000 -0.003 -0.013 -0.002 0.001 0.001 -4.316 0.002 -0.003 8.443 -0.003 0.005 0.003 0.004 0.002 -4.314 0.000 -0.003 8.440 -0.001 0.000 0.000 -0.003 0.000 -4.309 0.005 -0.001 8.431 -0.002 -0.003 8.443 -0.003 0.005 -18.653 0.006 -0.010 -0.010 -0.013 -0.003 8.440 -0.001 0.006 -18.646 0.002 -0.001 -0.002 0.005 -0.001 8.431 -0.010 0.002 -18.628 total augmentation occupancy for first ion, spin component: 1 7.566 -3.254 0.069 0.166 0.047 0.010 0.027 0.009 -3.254 1.427 -0.047 -0.136 -0.029 -0.005 -0.015 -0.005 0.069 -0.047 1.604 -0.008 -0.006 0.140 -0.004 0.006 0.166 -0.136 -0.008 1.615 0.029 -0.004 0.137 0.002 0.047 -0.029 -0.006 0.029 1.669 0.006 0.002 0.130 0.010 -0.005 0.140 -0.004 0.006 0.012 -0.001 0.001 0.027 -0.015 -0.004 0.137 0.002 -0.001 0.012 0.000 0.009 -0.005 0.006 0.002 0.130 0.001 0.000 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4168.39609 4414.41042 6255.48515 385.35435 -565.49092 1135.17311 Hartree 6201.02210 6587.03248 8410.21436 364.70177 -485.42968 1053.86728 E(xc) -719.45096 -719.70536 -719.09008 0.07494 -0.50909 -0.06185 Local -12360.22345-13002.37641-16620.11321 -747.72735 1029.70353 -2178.77552 n-local -60.50511 -56.72212 -62.49889 -0.30091 1.65609 2.99372 augment 10.48997 10.38190 8.78236 -0.12247 1.49975 -0.75782 Kinetic 2731.86514 2727.69601 2690.53222 -7.45505 22.75537 -12.09102 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.6434728 -26.5203376 -23.9253299 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0.138593 3.53591 11.57823 4.85740 0.172559 0.188790 -0.112177 11.08215 11.11333 4.10998 1.179886 2.780469 -0.685357 11.27101 11.71746 6.59063 0.164703 0.537919 0.381265 14.40619 9.38101 5.64238 -0.190065 -0.355883 -0.241573 13.20234 7.86321 3.86140 -0.097607 1.747501 1.062307 10.58011 7.15295 7.29721 -0.569800 -0.722294 -0.242049 12.75197 7.75474 8.12273 0.525225 -0.102354 -0.093070 9.83139 9.47653 8.80247 -0.665689 -0.070882 -0.271640 11.25158 9.71023 9.52629 0.408611 -0.246196 -0.259780 13.24130 11.60580 4.43903 -0.545679 -0.893146 -0.412234 10.97082 12.31833 4.16506 -1.151045 -2.028339 0.435705 19.78841 13.11817 8.07030 -0.721856 0.104027 0.322944 21.02463 13.17731 7.09743 -0.202847 -1.059714 -1.378602 17.67659 12.45080 4.60493 -0.522647 -1.460192 2.758674 17.86597 12.33147 8.95625 -0.947020 0.188694 -0.374052 17.42606 10.64133 9.02659 0.802392 0.570698 -1.351328 16.42340 11.52803 7.91797 0.806852 0.895642 0.728784 17.48309 16.47368 6.49195 0.302639 0.035979 -0.125534 17.53703 15.64694 8.02129 0.205893 -0.094813 0.299219 16.60094 15.00554 6.69260 0.349511 -0.426414 -0.082268 18.93736 15.12315 3.95493 0.043535 -0.046761 0.394132 20.39718 16.34864 7.19973 0.075550 0.428918 0.657913 19.01022 8.29470 4.72910 0.131120 -0.030549 -0.128732 19.93925 7.85257 6.98073 0.398444 -0.530200 0.132940 15.48186 5.82565 5.63914 0.166275 0.206891 0.178185 16.45726 7.34002 3.96022 0.046878 0.026820 0.151295 15.58200 8.35929 8.42415 -0.113763 0.034502 -0.248635 16.08566 5.97398 8.23598 0.173791 0.206001 -0.100916 17.84031 8.66507 9.65333 0.148080 0.664932 0.341109 18.61595 7.17329 9.63636 -0.773838 0.416737 -0.370480 18.46981 5.43451 3.88383 0.061376 0.108808 -0.071422 18.01146 4.42802 5.12591 -0.092729 0.070658 0.028288 ----------------------------------------------------------------------------------- total drift: 0.004957 0.040788 -0.008566 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -375.8966597935 eV energy without entropy= -375.9082557425 energy(sigma->0) = -375.90052511 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.675 1.522 0.014 2.211 2 0.671 1.502 0.017 2.190 3 0.672 1.507 0.017 2.196 4 0.664 1.413 0.013 2.090 5 0.666 1.467 0.015 2.147 6 0.671 1.479 0.017 2.167 7 0.676 0.966 0.323 1.964 8 0.676 0.981 0.332 1.989 9 0.677 0.894 0.272 1.843 10 0.673 0.887 0.187 1.747 11 0.681 0.974 0.223 1.878 12 0.657 0.880 0.289 1.826 13 0.665 0.907 0.294 1.866 14 0.675 0.956 0.270 1.900 15 0.676 0.954 0.218 1.848 16 0.678 0.970 0.232 1.881 17 1.244 2.945 0.010 4.199 18 1.253 2.932 0.007 4.192 19 1.243 2.949 0.010 4.201 20 1.247 2.942 0.011 4.200 21 1.246 2.893 0.008 4.147 22 1.242 2.942 0.005 4.189 23 1.237 2.957 0.009 4.203 24 1.245 2.951 0.011 4.207 25 0.982 2.127 0.006 3.115 26 0.964 2.236 0.014 3.214 27 1.025 1.987 0.010 3.022 28 0.974 2.158 0.006 3.138 29 0.961 2.235 0.014 3.209 30 0.965 2.228 0.014 3.207 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.146 0.006 0.000 0.152 34 0.161 0.002 0.000 0.164 35 0.160 0.002 0.000 0.162 36 0.161 0.002 0.000 0.163 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.153 0.006 0.000 0.159 42 0.115 0.001 0.000 0.116 43 0.155 0.001 0.000 0.156 44 0.148 0.001 0.000 0.148 45 0.133 0.000 0.000 0.134 46 0.158 0.001 0.000 0.159 47 0.154 0.001 0.000 0.154 48 0.165 0.004 0.000 0.169 49 0.160 0.004 0.000 0.164 50 0.151 0.003 0.000 0.155 51 0.114 0.000 0.000 0.115 52 0.161 0.002 0.000 0.163 53 0.152 0.002 0.000 0.155 54 0.128 0.004 0.000 0.132 55 0.159 0.002 0.000 0.161 56 0.152 0.002 0.000 0.154 57 0.153 0.002 0.000 0.155 58 0.162 0.002 0.000 0.164 59 0.164 0.002 0.000 0.166 60 0.161 0.002 0.000 0.163 61 0.152 0.006 0.000 0.158 62 0.159 0.006 0.000 0.166 63 0.153 0.001 0.000 0.154 64 0.156 0.001 0.000 0.157 65 0.150 0.001 0.000 0.151 66 0.150 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.150 0.001 0.000 0.150 69 0.166 0.004 0.000 0.170 70 0.155 0.004 0.000 0.159 71 0.162 0.004 0.000 0.166 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.02 54.84 2.87 90.74 total amount of memory used by VASP MPI-rank0 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 669.199 User time (sec): 604.961 System time (sec): 64.238 Elapsed time (sec): 671.303 Maximum memory used (kb): 1292996. Average memory used (kb): N/A Minor page faults: 337650 Major page faults: 0 Voluntary context switches: 12251